CID 131768876

Cl(18:1(9z)/22:5(4z,7z,10z,13z,16z)/22:6(4z,7z,10z,13z,16z,19z)/18:1(11z))

Structural Information

Molecular Formula
C89H148O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C89H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-50-54-58-62-66-70-74-87(92)100-80-84(105-88(93)75-71-67-63-59-55-51-46-36-32-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(79-99-86(91)73-69-65-61-57-53-49-45-35-31-27-23-19-15-11-7-3)106-89(94)76-72-68-64-60-56-52-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,28,32-35,37-38,41-45,50,52,54,56,62,64,66,68,83-85,90H,5-8,10-12,14-20,23-24,27,29-31,36,39-40,46-49,51,53,55,57-61,63,65,67,69-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,25-21-,26-22-,32-28-,37-33-,38-34-,43-41-,44-42-,45-35-,54-50-,56-52-,66-62-,68-64-/t83-,84-,85-/m1/s1
InChIKey
AIGXEKSYLDQWPV-DKTVITIXSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1551.0192 Da
Monoisotopic Mass

25.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1552.0265 425.3
[M+Na]+ 1574.0084 424.5
[M+NH4]+ 1569.0530 437.0
[M+K]+ 1589.9824 433.5
[M-H]- 1550.0119 418.3
[M+Na-2H]- 1571.9939 416.1
[M]+ 1551.0187 427.2
[M]- 1551.0197 427.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.